4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid

C17H17N3O4 — CID 154994272

IUPAC4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1COc2cc(C(=O)N3CCC3)[nH]c21
InChIInChI=1S/C17H17N3O4/c1-10-7-11(17(22)23)3-4-13(10)20-9-24-14-8-12(18-15(14)20)16(21)19-5-2-6-19/h3-4,7-8,18H,2,5-6,9H2,1H3,(H,22,23)
InChIKeyDZZHCMRDXJFETN-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.36
Rot. Bonds3

About 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid

4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid (PubChem CID 154994272) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid
PubChem CID154994272
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1COc2cc(C(=O)N3CCC3)[nH]c21
InChIInChI=1S/C17H17N3O4/c1-10-7-11(17(22)23)3-4-13(10)20-9-24-14-8-12(18-15(14)20)16(21)19-5-2-6-19/h3-4,7-8,18H,2,5-6,9H2,1H3,(H,22,23)
InChIKeyDZZHCMRDXJFETN-UHFFFAOYSA-N
XLogP2.36
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid with MolForge

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Related Compounds

tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate
CID 154994362
N,3-dimethyl-4-[6-(piperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzamide
CID 166887026
[3-(azet-2-yl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 154995158
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513
2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid
CID 154994306
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 163881106
4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
CID 79687571
[4-(1H-indol-5-yl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
CID 154994314
6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde
CID 154995055
[7-[3-methyl-4-(methyldiazenyl)phenyl]-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 154994240
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520

Frequently Asked Questions

What is the IUPAC name of 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid (CID 154994272) is 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N1COc2cc(C(=O)N3CCC3)[nH]c21.
What is the InChIKey of 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid?
The InChIKey is DZZHCMRDXJFETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-10-7-11(17(22)23)3-4-13(10)20-9-24-14-8-12(18-15(14)20)16(21)19-5-2-6-19/h3-4,7-8,18H,2,5-6,9H2,1H3,(H,22,23).
What are the key properties of 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid?
4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid is sourced from PubChem (CID 154994272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).